Detailed information for compound 1010006

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.455 | Formula: C24H21N5O3
  • H donors: 4 H acceptors: 4 LogP: 3.09 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(=O)C(=C1N[C@@H](c1ccccc1)C)Nc1ccnc(c1)Nc1cccc(c1)C(=O)N
  • InChi: 1S/C24H21N5O3/c1-14(15-6-3-2-4-7-15)27-20-21(23(31)22(20)30)29-18-10-11-26-19(13-18)28-17-9-5-8-16(12-17)24(25)32/h2-14,27H,1H3,(H2,25,32)(H2,26,28,29)/t14-/m1/s1
  • InChiKey: MIBQVKWORSUIKS-CQSZACIVSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase-activated protein kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus multilocularis MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative Get druggable targets OG5_131483 All targets in OG5_131483
Brugia malayi map kinase activated protein kinase protein 2 Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus granulosus MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase-activated protein kinase 2 370 aa 303 aa 26.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0814 0.0869
Trichomonas vaginalis esterase, putative 0.0036 0.0814 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0814 0.0869
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.14 0.1493
Onchocerca volvulus 0.0036 0.0814 0.0122
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0814 0.0869
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0814 0.0869
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0814 0.0814
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0814 1
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0814 0.0814
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0814 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0147 0.6026 0.6429
Onchocerca volvulus 0.0036 0.0814 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0814 0.0869
Schistosoma mansoni single-minded 0.0047 0.1344 0.1434
Brugia malayi beta-lactamase family protein 0.0036 0.0814 0.0869
Brugia malayi map kinase activated protein kinase protein 2 0.0217 0.9374 1
Toxoplasma gondii ABC1 family protein 0.0036 0.0814 1
Mycobacterium ulcerans putative regulatory protein 0.0035 0.0764 0.9378
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0814 0.0869
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0814 0.0814
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0814 1
Mycobacterium leprae Probable lipase LipE 0.0036 0.0814 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0814 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.14 0.1493
Schistosoma mansoni serine/threonine protein kinase 0.0217 0.9374 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0814 0.0869
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0814 1
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0217 0.9374 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.491 0.5238
Mycobacterium tuberculosis Conserved protein 0.0036 0.0814 0.0814
Loa Loa (eye worm) hypothetical protein 0.0036 0.0814 0.0869
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0814 1
Leishmania major hypothetical protein, conserved 0.0036 0.0814 1
Brugia malayi beta-lactamase family protein 0.0036 0.0814 0.0869
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0814 0.0869
Mycobacterium ulcerans hypothetical protein 0.0036 0.0814 1
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0814 0.0814
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0814 0.0869
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0814 0.0814
Mycobacterium ulcerans beta-lactamase 0.0036 0.0814 1
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0764 0.0815
Brugia malayi beta-lactamase 0.0036 0.0814 0.0869
Loa Loa (eye worm) hypothetical protein 0.0036 0.0814 0.0869
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0814 0.5
Onchocerca volvulus Huntingtin homolog 0.0123 0.491 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0814 0.0814
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0675 0.072
Schistosoma mansoni hypothetical protein 0.0033 0.0675 0.072
Loa Loa (eye worm) hypothetical protein 0.0159 0.6607 0.7048
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0217 0.9374 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0814 1
Brugia malayi PAS domain containing protein 0.0047 0.1344 0.1434
Loa Loa (eye worm) hypothetical protein 0.0123 0.491 0.5238
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0814 0.0814
Brugia malayi hypothetical protein 0.0159 0.6607 0.7048
Brugia malayi hypoxia-induced factor 1 0.0147 0.6026 0.6429
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0814 1
Echinococcus granulosus single minded 2 0.0035 0.0764 0.0815
Loa Loa (eye worm) hypothetical protein 0.0049 0.14 0.1493
Mycobacterium tuberculosis Conserved protein 0.0036 0.0814 0.0814
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0814 0.0869
Onchocerca volvulus Huntingtin homolog 0.0123 0.491 1
Brugia malayi hypothetical protein 0.0123 0.491 0.5238
Onchocerca volvulus 0.0036 0.0814 0.0122
Loa Loa (eye worm) hypothetical protein 0.0033 0.0675 0.072
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0764 0.0815
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0217 0.9374 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0814 0.0869
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0814 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.14 0.1493
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0814 0.0814
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.1344 0.1434
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0814 1
Mycobacterium ulcerans lipase LipD 0.0036 0.0814 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0814 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.4 uM Inhibition of human recombinant MK2 ChEMBL. 19364658

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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